data_2545 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Uniform 15N Labeling of a Fungal Peptide: The Structure and Dynamics of an Alamethicin by 15N and 1H NMR Spectroscopy ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee Adelinda A. . 2 O'Neil Joe D.J. . stop_ _BMRB_accession_number 2545 _BMRB_flat_file_name bmr2545.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 100 '15N chemical shifts' 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Yee, Adelinda A., O'Neil, Joe D.J., "Uniform 15N Labeling of a Fungal Peptide: The Structure and Dynamics of an Alamethicin by 15N and 1H NMR Spectroscopy," Biochemistry 31 (12), 3135-3143 (1992). ; _Citation_title ; Uniform 15N Labeling of a Fungal Peptide: The Structure and Dynamics of an Alamethicin by 15N and 1H NMR Spectroscopy ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yee Adelinda A. . 2 O'Neil Joe D.J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 12 _Page_first 3135 _Page_last 3143 _Year 1992 save_ ################################## # Molecular system description # ################################## save_system_alamethicin _Saveframe_category molecular_system _Mol_system_name alamethicin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label alamethicin $alamethicin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_alamethicin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alamethicin _Name_variant Q18E _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; XPXAXAQXVXGLXPVXXQQX ; loop_ _Residue_seq_code _Residue_label 1 Ac_Aib 2 PRO 3 Aib 4 ALA 5 Aib 6 ALA 7 GLN 8 Aib 9 VAL 10 Aib 11 GLY 12 LEU 13 Aib 14 PRO 15 VAL 16 Aib 17 Aib 18 GLN 19 GLN 20 Phol stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18012 entity 100.00 125 100.00 100.00 3.99e-86 BMRB 25448 TIG3N 100.00 125 100.00 100.00 3.99e-86 PDB 2LKT "Solution Structure Of N-Terminal Domain Of Human Tig3 In 2 M Urea" 100.00 125 100.00 100.00 3.99e-86 PDB 2MY9 "Solution Structure Of N-terminal Domain Of Human Tig3" 100.00 125 100.00 100.00 3.99e-86 DBJ BAB08109 "H-REV107 protein-related protein [Homo sapiens]" 100.00 164 100.00 100.00 8.23e-87 DBJ BAG35046 "unnamed protein product [Homo sapiens]" 100.00 164 100.00 100.00 8.23e-87 DBJ BAG56873 "unnamed protein product [Homo sapiens]" 100.00 156 99.20 99.20 2.73e-84 DBJ BAH22446 "PLA1/2-3 [Homo sapiens]" 100.00 164 100.00 100.00 8.23e-87 GB AAC84000 "retinoic acid receptor responder 3 [Homo sapiens]" 100.00 164 98.40 98.40 7.14e-85 GB AAF02294 "retinoid inducible gene 1 [Homo sapiens]" 100.00 164 100.00 100.00 8.23e-87 GB AAH09678 "Retinoic acid receptor responder (tazarotene induced) 3 [Homo sapiens]" 100.00 164 100.00 100.00 8.23e-87 GB ABM82370 "retinoic acid receptor responder (tazarotene induced) 3 [synthetic construct]" 100.00 164 100.00 100.00 8.23e-87 GB ABM85548 "retinoic acid receptor responder (tazarotene induced) 3 [synthetic construct]" 100.00 164 100.00 100.00 8.23e-87 REF NP_004576 "retinoic acid receptor responder protein 3 [Homo sapiens]" 100.00 164 100.00 100.00 8.23e-87 REF XP_003828577 "PREDICTED: retinoic acid receptor responder protein 3 [Pan paniscus]" 100.00 164 100.00 100.00 9.18e-87 REF XP_004051454 "PREDICTED: retinoic acid receptor responder protein 3 [Gorilla gorilla gorilla]" 100.00 164 99.20 99.20 1.22e-85 REF XP_508513 "PREDICTED: retinoic acid receptor responder protein 3 [Pan troglodytes]" 100.00 164 100.00 100.00 9.18e-87 SP Q9UL19 "RecName: Full=Retinoic acid receptor responder protein 3; AltName: Full=HRAS-like suppressor 4; Short=HRSL4; AltName: Full=RAR-" 100.00 164 100.00 100.00 8.23e-87 stop_ save_ ###################### # Polymer residues # ###################### save_Ac_Aib _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'N-acetyl-alpha-amino-isobutyric acid' _Abbreviation_common Ac_Aib loop_ _Mol_label _Residue_seq_code $Ac_Aib 1 stop_ _Mol_paramagnetic ? save_ save_Aib _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'alpha-aminoisobutyric acid' _Abbreviation_common Aib loop_ _Mol_label _Residue_seq_code $Aib 3 $Aib 5 $Aib 8 $Aib 10 $Aib 13 $Aib 16 $Aib 17 stop_ _Mol_paramagnetic ? save_ save_Phol _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-phenylalaninol _Abbreviation_common Phol loop_ _Mol_label _Residue_seq_code $Phol 20 stop_ _Mol_paramagnetic ? save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain $alamethicin . ? Trichoderma viride 'NRLL 3199' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $alamethicin 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH ? . na temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value DSS H ppm 0 'liquid NH3' N ppm 0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'alamethicin' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 Ac_Aib ACH H 2.05 . 1 2 1 Ac_Aib N N 138.7 . 1 3 1 Ac_Aib H H 8.61 . 1 4 1 Ac_Aib HB1 H 1.54 . 2 5 1 Ac_Aib HB2 H 1.46 . 2 6 2 PRO HA H 4.24 . 1 7 2 PRO HB2 H 2.34 . 2 8 2 PRO HB3 H 1.79 . 2 9 2 PRO HG2 H 2.07 . 1 10 2 PRO HG3 H 1.95 . 1 11 2 PRO HD2 H 3.49 . 1 12 2 PRO HD3 H 3.95 . 1 13 3 Aib N N 126 . 1 14 3 Aib H H 7.62 . 1 15 3 Aib HB1 H 1.54 . 1 16 3 Aib HB2 H 1.54 . 1 17 4 ALA H H 7.56 . 1 18 4 ALA HA H 4.09 . 1 19 4 ALA HB H 1.49 . 1 20 4 ALA N N 118.9 . 1 21 5 Aib N N 129.5 . 1 22 5 Aib H H 7.92 . 1 23 5 Aib HB1 H 1.55 . 2 24 5 Aib HB2 H 1.48 . 2 25 6 ALA H H 7.9 . 1 26 6 ALA HA H 4.02 . 1 27 6 ALA HB H 1.52 . 1 28 6 ALA N N 117.2 . 1 29 7 GLN H H 7.98 . 1 30 7 GLN HA H 3.92 . 1 31 7 GLN HB2 H 2.28 . 2 32 7 GLN HB3 H 2.15 . 2 33 7 GLN HG2 H 2.53 . 1 34 7 GLN HG3 H 2.36 . 1 35 7 GLN NE2 N 107.9 . 1 36 7 GLN HE21 H 7.42 . 1 37 7 GLN HE22 H 6.74 . 1 38 7 GLN N N 118.6 . 1 39 8 Aib N N 129.22 . 1 40 8 Aib H H 8.06 . 1 41 8 Aib HB1 H 1.59 . 2 42 8 Aib HB2 H 1.52 . 2 43 9 VAL H H 7.48 . 1 44 9 VAL HA H 3.58 . 1 45 9 VAL HB H 2.23 . 1 46 9 VAL HG1 H 1.13 . 1 47 9 VAL HG2 H .99 . 1 48 9 VAL N N 115.5 . 1 49 10 Aib N N 131.4 . 1 50 10 Aib H H 8.2 . 1 51 10 Aib HB1 H 1.56 . 1 52 10 Aib HB2 H 1.56 . 1 53 11 GLY H H 8.22 . 1 54 11 GLY HA2 H 3.93 . 2 55 11 GLY HA3 H 3.67 . 2 56 11 GLY N N 101.7 . 1 57 12 LEU H H 8.09 . 1 58 12 LEU HA H 4.46 . 1 59 12 LEU HB2 H 1.92 . 2 60 12 LEU HB3 H 1.59 . 2 61 12 LEU HG H 1.92 . 1 62 12 LEU HD1 H .94 . 1 63 12 LEU HD2 H .91 . 1 64 12 LEU N N 119.6 . 1 65 13 Aib N N 134.7 . 1 66 13 Aib H H 8.38 . 1 67 13 Aib HB1 H 1.61 . 2 68 13 Aib HB2 H 1.53 . 2 69 14 PRO HA H 4.38 . 1 70 14 PRO HB2 H 2.31 . 2 71 14 PRO HB3 H 1.8 . 2 72 14 PRO HG2 H 2.07 . 1 73 14 PRO HG3 H 1.98 . 1 74 14 PRO HD2 H 3.87 . 1 75 14 PRO HD3 H 3.73 . 1 76 15 VAL H H 7.63 . 1 77 15 VAL HA H 3.73 . 1 78 15 VAL HB H 2.32 . 1 79 15 VAL HG1 H 1.07 . 1 80 15 VAL HG2 H .96 . 1 81 15 VAL N N 117 . 1 82 16 Aib N N 131 . 1 83 16 Aib H H 7.59 . 1 84 16 Aib HB1 H 1.55 . 2 85 16 Aib HB2 H 1.5 . 2 86 17 Aib N N 126 . 1 87 17 Aib H H 7.8 . 1 88 17 Aib HB1 H 1.53 . 1 89 17 Aib HB2 H 1.53 . 1 90 18 GLN H H 7.78 . 1 91 18 GLN HA H 4.02 . 1 92 18 GLN HB2 H 2.23 . 1 93 18 GLN HB3 H 2.23 . 1 94 18 GLN HG2 H 2.62 . 1 95 18 GLN HG3 H 2.43 . 1 96 18 GLN NE2 N 108.1 . 1 97 18 GLN HE21 H 7.42 . 1 98 18 GLN HE22 H 6.76 . 1 99 18 GLN N N 114.8 . 1 100 19 GLN H H 7.87 . 1 101 19 GLN HA H 4.16 . 1 102 19 GLN HB2 H 2.02 . 1 103 19 GLN HB3 H 2.02 . 1 104 19 GLN HG2 H 2.53 . 1 105 19 GLN HG3 H 2.36 . 1 106 19 GLN NE2 N 107.8 . 1 107 19 GLN HE21 H 7.31 . 1 108 19 GLN HE22 H 6.6 . 1 109 19 GLN N N 116.9 . 1 110 20 Phol N N 120.8 . 1 111 20 Phol HA H 4.14 . 1 112 20 Phol H H 7.29 . 1 113 20 Phol H1S H 3.61 . 1 114 20 Phol H1R H 3.61 . 1 115 20 Phol HB2 H 2.94 . 2 116 20 Phol HB3 H 2.73 . 2 117 20 Phol HD1 H 7.2 . 1 118 20 Phol HD2 H 7.2 . 1 119 20 Phol HE1 H 7.28 . 1 120 20 Phol HE2 H 7.28 . 1 121 20 Phol HZ H 7.14 . 1 stop_ save_